<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138348</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.0645"
                        y3="-0.0001"
                        z3="0.0010"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.6732"
                        y3="-2.2709"
                        z3="-0.0005"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.6734"
                        y3="2.2710"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0951"
                        y3="-0.6646"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0952"
                        y3="0.6646"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.3189"
                        y3="-1.5067"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3188"
                        y3="1.5067"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5787"
                        y3="-0.6728"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5788"
                        y3="0.6729"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2871"
                        y3="-1.1169"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2871"
                        y3="1.1168"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.3224"
                        y3="-2.1525"
                        z3="0.8848"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.3228"
                        y3="-2.1518"
                        z3="-0.8860"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.3226"
                        y3="2.1518"
                        z3="-0.8861"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.3224"
                        y3="2.1526"
                        z3="0.8847"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.5272"
                        y3="-1.2023"
                        z3="0.0008"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.5273"
                        y3="1.2025"
                        z3="0.0007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <formula concise="C 8 H 6 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,10,11,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:17OO1O1C3C3CCC3C3C3C3HHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5208.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000138348.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000138348</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">10 11 10 11 5 6 10 7 11 8 12 13 9 14 15 9 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.3607 1.3608 1.2169 1.2171 1.3292 1.4855 1.4543 1.4854 1.4544 1.5108 1.0957 1.0957 1.5109 1.0957 1.0957 1.3457 1.0863 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">10 5 5 6 4 4 7 4 4 4 8 8 12 5 5 5 9 9 14 6 6 9 7 7 8 1 1 2 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">11 6 10 10 7 11 11 8 12 13 12 13 13 9 14 15 14 15 15 9 16 16 8 17 17 2 4 4 3 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">110.3191 124.5277 108.1241 127.3483 124.5406 108.1105 127.3489 111.9662 109.6758 109.6773 108.8019 108.8062 107.8156 111.9692 109.6783 109.6813 108.807 108.7955 107.8113 123.506 117.3258 119.1682 123.4902 117.3285 119.1813 126.6594 106.7219 126.6187 126.6559 106.7244 126.6197</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">11 11 10 10 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 4 11 11 11 4 4 7 7 4 4 12 12 13 13 5 5 14 14 15 15 6 6 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">10 10 11 11 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">2 4 3 5 7 11 7 11 8 12 13 8 12 13 1 2 1 2 9 14 15 9 14 15 1 3 1 3 9 16 9 16 9 16 8 17 8 17 8 17 7 17 7 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">179.9356 -0.0421 -179.9356 0.0421 -0.0047 179.9881 -179.9928 0.0 -0.0328 -120.9168 120.8575 179.9529 59.069 -59.1567 0.0253 -179.9524 -179.9624 0.0599 0.037 -120.8569 120.9186 -179.9543 59.1517 -59.0728 -0.0253 179.9524 179.9672 -0.0551 0.0375 -179.9751 121.4263 -58.5863 -121.356 58.6314 -0.0315 179.9709 121.3657 -58.6318 -121.4248 58.5777 -0.0056 179.9919 -179.9928 0.0048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">102</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3081 NPrTT= 16180 LenC2= 2949 LenP2D= 10933.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 122 RedAO= T EigKep= 5.75D-04 NBF= 122</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 102</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="45">0.00772 0.01175 0.01299 0.01517 0.01552 0.01592 0.01598 0.01711 0.01923 0.01951 0.04177 0.05115 0.06772 0.06884 0.09770 0.09802 0.10771 0.10888 0.16000 0.16002 0.18987 0.21972 0.22766 0.24556 0.25000 0.25000 0.25167 0.27531 0.30416 0.30911 0.33313 0.33619 0.34158 0.34159 0.34165 0.34284 0.35242 0.35279 0.35420 0.39943 0.51264 0.52315 0.58423 0.96665 0.96789</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-2.62555721D-05 EMin= 7.71911887D-03</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00202784 0.00000295 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000224 0.00000047 0.00000047</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="93">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="93">2.74409 2.74408 2.33901 2.33898 2.58218 2.83195 2.82954 2.83197 2.82954 2.87769 2.09865 2.09867 2.87767 2.09867 2.09865 2.56803 2.07376 2.07376 1.87041 2.18289 1.90088 2.19941 2.18288 1.90089 2.19941 1.92554 1.92379 1.92377 1.93400 1.93395 1.82050 1.92554 1.92376 1.92379 1.93394 1.93401 1.82051 2.17475 2.02691 2.08152 2.17477 2.02691 2.08151 2.12940 1.87630 2.27749 2.12941 1.87629 2.27748 -3.14134 0.00030 3.14134 -0.00031 0.00001 3.14159 -3.14157 0.00000 -0.00030 -2.14181 2.14111 3.14129 0.99978 -1.00048 -0.00019 3.14146 3.14141 -0.00013 0.00029 -2.14112 2.14180 -3.14128 1.00050 -0.99977 0.00019 -3.14146 -3.14142 0.00012 0.00028 -3.14129 2.13580 -1.00578 -2.13516 1.00645 -0.00031 3.14131 2.13512 -1.00644 -2.13582 1.00580 0.00003 3.14159 -3.14159 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="93">0.00094 0.00094 -0.00202 -0.00200 -0.00102 -0.00001 -0.00156 -0.00002 -0.00156 -0.00033 -0.00028 -0.00028 -0.00033 -0.00028 -0.00027 -0.00013 -0.00024 -0.00024 -0.00079 -0.00018 0.00042 -0.00025 -0.00017 0.00042 -0.00025 0.00046 -0.00016 -0.00016 -0.00024 -0.00024 0.00032 0.00046 -0.00016 -0.00016 -0.00024 -0.00024 0.00032 -0.00028 0.00025 0.00004 -0.00029 0.00025 0.00004 0.00032 -0.00003 -0.00029 0.00032 -0.00003 -0.00029 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00010 0.00000 0.00010 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00010 0.00000 0.00010 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="93">0.00702 0.00702 -0.00077 -0.00078 -0.00081 -0.00010 -0.00231 -0.00010 -0.00231 -0.00108 0.00013 0.00013 -0.00108 0.00013 0.00013 -0.00010 -0.00018 -0.00018 -0.00256 -0.00040 0.00176 -0.00137 -0.00040 0.00177 -0.00136 0.00071 -0.00025 -0.00025 0.00034 0.00035 -0.00099 0.00071 -0.00026 -0.00025 0.00035 0.00035 -0.00099 -0.00031 0.00026 0.00005 -0.00030 0.00026 0.00004 -0.00103 -0.00049 0.00151 -0.00102 -0.00049 0.00151 0.00007 0.00010 -0.00007 -0.00010 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00071 0.00078 0.00005 -0.00069 0.00080 -0.00006 -0.00003 -0.00009 -0.00005 -0.00004 -0.00078 0.00071 -0.00005 -0.00080 0.00069 0.00007 0.00003 0.00008 0.00004 -0.00003 -0.00005 0.00037 0.00036 -0.00043 -0.00044 0.00003 0.00005 0.00042 0.00044 -0.00037 -0.00035 0.00001 -0.00001 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="93">-0.00088 -0.00087 -0.00166 -0.00164 -0.00139 0.00017 -0.00273 0.00015 -0.00272 -0.00009 -0.00077 -0.00078 -0.00007 -0.00078 -0.00077 0.00010 -0.00048 -0.00048 -0.00117 -0.00040 -0.00002 0.00042 -0.00039 -0.00003 0.00042 0.00103 -0.00073 -0.00072 -0.00155 -0.00154 0.00358 0.00103 -0.00072 -0.00073 -0.00154 -0.00156 0.00357 -0.00063 0.00087 -0.00024 -0.00065 0.00088 -0.00023 0.00115 0.00061 -0.00176 0.00114 0.00061 -0.00175 -0.00008 -0.00044 0.00008 0.00044 -0.00001 -0.00004 0.00002 0.00000 0.00008 0.00184 -0.00166 0.00004 0.00180 -0.00170 0.00028 -0.00013 0.00031 -0.00009 -0.00007 0.00166 -0.00183 -0.00004 0.00169 -0.00180 -0.00028 0.00013 -0.00030 0.00010 -0.00006 -0.00007 -0.00134 -0.00135 0.00120 0.00119 0.00009 0.00005 -0.00116 -0.00120 0.00136 0.00132 -0.00002 0.00001 -0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="93">0.00614 0.00615 -0.00243 -0.00241 -0.00221 0.00006 -0.00504 0.00005 -0.00503 -0.00116 -0.00064 -0.00064 -0.00116 -0.00064 -0.00064 0.00000 -0.00066 -0.00066 -0.00372 -0.00079 0.00174 -0.00095 -0.00079 0.00173 -0.00094 0.00174 -0.00098 -0.00098 -0.00121 -0.00119 0.00258 0.00174 -0.00097 -0.00098 -0.00119 -0.00121 0.00258 -0.00094 0.00114 -0.00019 -0.00095 0.00114 -0.00019 0.00012 0.00012 -0.00025 0.00012 0.00013 -0.00024 0.00000 -0.00034 0.00001 0.00034 -0.00001 -0.00002 0.00001 0.00000 0.00011 0.00112 -0.00088 0.00009 0.00111 -0.00090 0.00021 -0.00016 0.00023 -0.00015 -0.00011 0.00088 -0.00112 -0.00009 0.00089 -0.00111 -0.00021 0.00016 -0.00022 0.00015 -0.00010 -0.00012 -0.00097 -0.00099 0.00076 0.00074 0.00012 0.00010 -0.00074 -0.00076 0.00099 0.00097 -0.00002 0.00000 0.00000 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="93">2.75024 2.75023 2.33658 2.33657 2.57997 2.83201 2.82451 2.83202 2.82450 2.87652 2.09801 2.09802 2.87652 2.09802 2.09801 2.56802 2.07310 2.07310 1.86669 2.18210 1.90262 2.19846 2.18209 1.90263 2.19846 1.92728 1.92282 1.92279 1.93279 1.93276 1.82308 1.92727 1.92279 1.92281 1.93275 1.93280 1.82309 2.17381 2.02805 2.08133 2.17382 2.02805 2.08132 2.12952 1.87642 2.27724 2.12953 1.87642 2.27724 -3.14134 -0.00003 3.14134 0.00003 0.00001 3.14157 -3.14157 0.00000 -0.00019 -2.14068 2.14023 3.14138 1.00089 -1.00138 0.00002 3.14130 -3.14155 -0.00028 0.00019 -2.14024 2.14068 -3.14137 1.00139 -1.00088 -0.00002 -3.14130 3.14154 0.00026 0.00019 -3.14141 2.13483 -1.00677 -2.13440 1.00719 -0.00019 3.14141 2.13439 -1.00720 -2.13483 1.00677 0.00001 3.14159 -3.14158 0.00000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.002020 0.000456 0.008622 0.002028</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.641031e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">10 11 10 11 5 6 10 7 11 8 12 13 9 14 15 9 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.4521 1.4521 1.2378 1.2377 1.3664 1.4986 1.4973 1.4986 1.4973 1.5228 1.1106 1.1106 1.5228 1.1106 1.1106 1.3589 1.0974 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0009|-DE/DX =    0.0009|-DE/DX =   -0.002|-DE/DX =   -0.002|-DE/DX =   -0.001|-DE/DX =    0.0|-DE/DX =   -0.0016|-DE/DX =    0.0|-DE/DX =   -0.0016|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">10 5 5 6 4 4 7 4 4 4 8 8 12 5 5 5 9 9 14 6 6 9 7 7 8 1 1 2 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">11 6 10 10 7 11 11 8 12 13 12 13 13 9 14 15 14 15 15 9 16 16 8 17 17 2 4 4 3 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">107.1669 125.0705 108.9124 126.0171 125.0699 108.9132 126.0168 110.3253 110.2253 110.2237 110.8102 110.807 104.3069 110.3251 110.2235 110.2249 110.8068 110.8107 104.3074 124.6042 116.1334 119.2624 124.605 116.1334 119.2616 122.0058 107.5038 130.4904 122.0062 107.5036 130.4902</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0008|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =    0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0003</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">11 11 10 10 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 4 11 11 11 4 4 7 7 4 4 12 12 13 13 5 5 14 14 15 15 6 6 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">10 10 11 11 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">2 4 3 5 7 11 7 11 8 12 13 8 12 13 1 2 1 2 9 14 15 9 14 15 1 3 1 3 9 16 9 16 9 16 8 17 8 17 8 17 7 17 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">-179.9854 0.0174 179.9854 -0.0175 0.0008 179.9997 -179.999 -0.0001 -0.0173 -122.7166 122.6768 179.9825 57.2832 -57.3234 -0.0109 179.9923 -180.0107 -0.0076 0.0167 -122.6769 122.7163 -179.982 57.3244 -57.2824 0.011 -179.9921 180.0099 0.0067 0.0161 -179.9829 122.3721 -57.6269 -122.3358 57.6652 -0.0178 179.984 122.3335 -57.6647 -122.3735 57.6282 0.0015 179.9997 -179.9996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.0645"
                                 y3="-0.0001"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.6732"
                                 y3="-2.2709"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.6734"
                                 y3="2.2710"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.0951"
                                 y3="-0.6646"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.0952"
                                 y3="0.6646"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.3189"
                                 y3="-1.5067"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3188"
                                 y3="1.5067"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.5787"
                                 y3="-0.6728"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.5788"
                                 y3="0.6729"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.2871"
                                 y3="-1.1169"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2871"
                                 y3="1.1168"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.3224"
                                 y3="-2.1525"
                                 z3="0.8848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.3228"
                                 y3="-2.1518"
                                 z3="-0.8860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.3226"
                                 y3="2.1518"
                                 z3="-0.8861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.3224"
                                 y3="2.1526"
                                 z3="0.8847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.5272"
                                 y3="-1.2023"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.5273"
                                 y3="1.2025"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 6 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,10,11,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:17OO1O1C3C3CCC3C3C3C3HHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7096064 1.1650298 0.6989241</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="122">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="122">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="122">1.13225 0.85933 0.95398 0.84518 1.23473 1.01288 1.24002 0.35470 0.07704 0.45170 1.13252 0.85911 0.98228 0.84397 1.32046 1.08868 0.97106 0.40503 0.21132 0.33547 1.13252 0.85911 0.98230 0.84408 1.32043 1.08853 0.97103 0.40510 0.21143 0.33554 1.17430 0.81372 0.75735 0.42988 0.91546 0.95301 0.76261 -0.00401 -0.08465 0.21951 1.17430 0.81372 0.75736 0.42971 0.91546 0.95303 0.76262 -0.00415 -0.08470 0.21950 1.17415 0.81421 0.72667 0.64899 0.86223 0.92120 0.94623 0.06392 0.15170 0.19826 1.17415 0.81421 0.72666 0.64900 0.86225 0.92121 0.94621 0.06391 0.15170 0.19827 1.17442 0.81418 0.75228 0.49360 0.90605 0.92810 0.76315 0.09432 0.01931 0.24915 1.17442 0.81418 0.75227 0.49371 0.90600 0.92808 0.76315 0.09434 0.01938 0.24914 1.17444 0.81387 0.80613 0.17994 0.90890 0.85381 0.76105 0.15585 0.06437 0.14741 1.17444 0.81387 0.80612 0.18022 0.90883 0.85371 0.76096 0.15586 0.06433 0.14747 0.50993 0.23803 0.50990 0.23807 0.50990 0.23806 0.50991 0.23807 0.51861 0.24959 0.51858 0.24962</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.2356 -0.0007 0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2356</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.4079 -69.4722 -60.5786</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0026 0.0003 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.5884 -3.6526 5.2410 -0.0026 0.0003 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-22.6198 -0.0055 -0.0039 -29.9936 -0.0032 0.0037 11.9068 -0.0021 0.0155 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1124.3575 -836.6896 -71.1397 -0.0253 -0.0454 -0.0149 0.0040 0.0134 0.0035 -338.9864 -210.3005 -125.4560 0.0016 0.0206 -0.0015</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.158359"
                                 y3="-0.000034"
                                 z3="-0.000265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.751466"
                                 y3="-2.31958"
                                 z3="0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.751541"
                                 y3="2.319514"
                                 z3="0.000053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.120196"
                                 y3="-0.683211"
                                 z3="-0.000116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.120163"
                                 y3="0.683219"
                                 z3="-0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.346743"
                                 y3="-1.544254"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.346683"
                                 y3="1.544316"
                                 z3="-0.000216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.600134"
                                 y3="-0.679415"
                                 z3="0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.600101"
                                 y3="0.679526"
                                 z3="0.000173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.29629"
                                 y3="-1.168563"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.296336"
                                 y3="1.168523"
                                 z3="-0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.337413"
                                 y3="-2.225809"
                                 z3="0.876616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.337642"
                                 y3="-2.225344"
                                 z3="-0.877311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.337564"
                                 y3="2.225363"
                                 z3="-0.877397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.33731"
                                 y3="2.225902"
                                 z3="0.876534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.557499"
                                 y3="-1.215805"
                                 z3="0.000471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.557445"
                                 y3="1.21595"
                                 z3="0.000431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 6 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,10,11,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:17OO1O1C3C3CCC3C3C3C3HHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.354964 0.000000 2.354953 4.639094 0.000000 2.378769 2.486126 3.538327 0.000000 2.378760 3.538333 2.486109 1.366430 0.000000 3.830190 3.193748 4.952582 1.498604 2.542860 0.000000 3.830188 4.952597 3.193733 2.542862 1.498613 3.088570 0.000000 4.806747 4.650437 5.284946 2.479942 2.829670 1.522806 2.552669 0.000000 4.806739 5.284957 4.650414 2.829661 2.479941 2.552666 1.522799 1.358941 0.000000 1.452110 1.237750 3.517661 1.497331 2.331402 2.669600 3.787482 3.927008 4.312458 0.000000 1.452105 3.517671 1.237737 2.331412 1.497327 3.787483 2.669601 4.312466 3.927001 2.337086 0.000000 4.235967 3.212188 5.565066 2.151717 3.273050 1.110560 3.870757 2.180352 3.286868 2.970296 4.384828 0.000000 4.235946 3.212697 5.564940 2.151702 3.272829 1.110566 3.870363 2.180315 3.286647 2.970525 4.384714 1.753927 0.000000 4.235945 5.564954 3.212687 3.272829 2.151706 3.870354 1.110566 3.286634 2.180307 4.384713 2.970527 4.784296 4.450707 0.000000 4.235950 5.565069 3.212163 3.273045 2.151718 3.870757 1.110557 3.286881 2.180350 4.384815 2.970285 4.451711 4.784304 1.753931 0.000000 5.843726 5.422493 6.378431 3.478320 3.927031 2.235021 3.536378 1.097388 2.123415 4.854019 5.407840 2.591624 2.591801 4.188126 4.188326 0.000000 5.843718 6.378441 5.422471 3.927021 3.478320 3.536373 2.235015 2.123406 1.097387 5.407832 4.854013 4.188311 4.188133 2.591789 2.591632 2.431756 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6278716 1.1130491 0.6664611</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3081 NPrTT= 16180 LenC2= 2937 LenP2D= 10835.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 122 RedAO= T EigKep= 6.86D-04 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-533.174053988290</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.239856138775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065802150485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.348348485983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108492347207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.873572343655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.474776142328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.385132806412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.511560462757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.423542378309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038409571897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.426655749384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003113371074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.426818536005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162786621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.426822610710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004074705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.426896782650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074171940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.426896991624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.426896947815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000043809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.426897048567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.426897058174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.426897058953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.426897059053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.426897059069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.426897059064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-533.426897059</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.319802086783e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.413426724004e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.646861541718e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=29195322.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64700 IEndB=       64700 NGot=   939524096 MDV=   911308141</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   911308141 LenY=   911292816</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   7503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.05982672e+00 -2.74943099e-04 1.86638456e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.081843204 0.000076926 0.000039761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024251352 -0.033590780 0.000011609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024112728 0.033194809 0.000011814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028411139 -0.021295076 0.000017263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028227448 0.021253856 0.000015395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003299356 -0.000902061 -0.000025993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003432149 0.000964079 0.000005351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001966891 -0.001515873 -0.000020616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002047707 0.001550203 -0.000012826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033074348 -0.022508983 -0.000035373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032926995 0.022826485 -0.000036426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001377983 -0.009546814 0.003648443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001368035 -0.009512771 -0.003623718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001366849 0.009510946 -0.003626411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001386492 0.009523213 0.003619771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005190909 -0.005236960 0.000008093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005158896 0.005208801 0.000003864</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081843204</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017922179</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446118203120</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446116423480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001779640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446073349266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000043074214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446301397213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228047946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446318256896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016859683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446318621353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000364457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446318647087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446318647427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446318647437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446318647481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446318647481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-533.446318647</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.309894467732e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.384813502224e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.510955651088e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=29193148.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64700 IEndB=       64700 NGot=   939524096 MDV=   911308141</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   911308141 LenY=   911292816</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   7503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="122">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                     <array dataType="xsd:string" dictRef="x:label" size="122">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="122">-18.833298 -18.803587 -18.803587 -10.062125 -10.062105 -9.971795 -9.971334 -9.944849 -9.944841 -9.933642 -9.933135 -1.048295 -1.006443 -0.966167 -0.818903 -0.737209 -0.724734 -0.631826 -0.628992 -0.566513 -0.543844 -0.489063 -0.459184 -0.453177 -0.428574 -0.416006 -0.414444 -0.414326 -0.409297 -0.398588 -0.378759 -0.357604 -0.348948 -0.331470 -0.295515 -0.282000 -0.274404 -0.253023 -0.241621 -0.152539 -0.044259 -0.039908 0.000939 0.050402 0.074978 0.087039 0.090828 0.101761 0.106160 0.137933 0.139601 0.161197 0.167931 0.177790 0.183585 0.189633 0.220489 0.221012 0.237105 0.257694 0.259972 0.261195 0.272677 0.296369 0.305141 0.306117 0.329440 0.335623 0.347381 0.379578 0.395913 0.399430 0.415622 0.418025 0.421433 0.453746 0.475446 0.479754 0.500162 0.508920 0.537256 0.538670 0.559598 0.627561 0.643610 0.660144 0.692194 0.695510 0.777068 0.777343 0.792948 0.805071 0.845031 0.852649 0.866354 0.870735 0.923080 0.924969 0.949705 0.990671 1.037821 1.077045 1.096109 1.120585 1.168017 1.232425 1.265507 1.471061 1.589300 1.694549 1.699433 22.251175 22.425804 22.455010 22.494870 22.582907 22.617641 22.678964 22.740754 41.468592 41.509864 41.514563</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="122">29.115013 29.116517 29.116600 15.954820 15.956964 15.952508 15.952658 15.955954 15.956888 15.956147 15.958108 2.444829 2.705347 2.808599 1.588089 1.654649 1.512952 2.053350 1.549422 1.701131 1.478376 1.536545 1.200333 1.670529 1.425977 1.231306 1.772400 2.145289 1.057908 2.088637 1.705637 1.874082 1.918954 1.418136 2.478435 1.421959 2.342600 2.554150 1.162926 1.986692 1.386142 2.398042 1.918550 2.904215 1.321849 1.333956 1.350746 1.281136 2.362265 1.159023 1.465075 1.433559 1.356973 1.232704 1.601231 2.040787 1.091637 1.731230 2.024910 1.494567 1.542141 1.261214 1.677191 2.784961 1.194210 1.976145 1.320908 1.982193 1.860406 1.599708 1.614738 1.611525 1.293873 2.424194 1.347051 1.895553 3.316252 3.393514 1.350816 2.523321 2.519486 2.329312 2.318301 1.670381 2.855632 2.713393 2.482196 2.328137 2.618085 2.553806 2.610768 2.642698 2.468775 2.735016 2.890199 2.818350 3.048804 2.527501 3.162949 2.877987 2.540795 2.584643 2.641795 3.282487 3.062124 2.757489 2.756778 2.904832 5.100996 5.405642 5.135709 57.411535 57.398291 57.407156 57.391366 57.412834 57.385857 57.394859 57.397803 105.849917 105.839901 105.842203</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.309894467732D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT321S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T15:49:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.161814 -0.149904 -0.150070 0.062820 0.063161 -0.507553 -0.507564 -0.194563 -0.194672 0.134226 0.134189 0.252034 0.252036 0.252047 0.252024 0.231802 0.231801</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-9.97179 -9.97133 -9.94485 -9.94484 -9.93364 -9.93313 -1.04829 -1.00644 -0.96617 -0.81890 -0.73721 -0.72473 -0.63183 -0.62899 -0.56651 -0.54384 -0.48906 -0.45918 -0.45318 -0.42857 -0.41601 -0.41444 -0.41433 -0.40930 -0.39859 -0.37876 -0.35760 -0.34895 -0.33147 -0.29551 -0.28200 -0.27440 -0.25302 -0.24162</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.15254 -0.04426 -0.03991 0.00094 0.05040 0.07498 0.08704 0.09083 0.10176 0.10616 0.13793 0.13960 0.16120 0.16793 0.17779 0.18359 0.18963 0.22049 0.22101 0.23711 0.25769 0.25997 0.26119 0.27268 0.29637 0.30514 0.30612 0.32944 0.33562 0.34738 0.37958 0.39591 0.39943 0.41562 0.41803 0.42143 0.45375 0.47545 0.47975 0.50016 0.50892 0.53726 0.53867 0.55960 0.62756 0.64361 0.66014 0.69219 0.69551 0.77707 0.77734 0.79295 0.80507 0.84503 0.85265 0.86635 0.87073 0.92308 0.92497 0.94970 0.99067 1.03782 1.07704 1.09611 1.12059 1.16802 1.23243 1.26551 1.47106 1.58930 1.69455 1.69943 22.25117 22.42580 22.45501 22.49487 22.58291 22.61764 22.67896 22.74075 41.46859 41.50986 41.51456</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="122">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="122">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="122">-18.83330 -18.80359 -18.80359 -10.06213 -10.06210 -9.97179 -9.97133 -9.94485 -9.94484 -9.93364 -9.93313 -1.04829 -1.00644 -0.96617 -0.81890 -0.73721 -0.72473 -0.63183 -0.62899 -0.56651 -0.54384 -0.48906 -0.45918 -0.45318 -0.42857 -0.41601 -0.41444 -0.41433 -0.40930 -0.39859 -0.37876 -0.35760 -0.34895 -0.33147 -0.29551 -0.28200 -0.27440 -0.25302 -0.24162 -0.15254 -0.04426 -0.03991 0.00094 0.05040 0.07498 0.08704 0.09083 0.10176 0.10616 0.13793 0.13960 0.16120 0.16793 0.17779 0.18359 0.18963 0.22049 0.22101 0.23711 0.25769 0.25997 0.26119 0.27268 0.29637 0.30514 0.30612 0.32944 0.33562 0.34738 0.37958 0.39591 0.39943 0.41562 0.41803 0.42143 0.45375 0.47545 0.47975 0.50016 0.50892 0.53726 0.53867 0.55960 0.62756 0.64361 0.66014 0.69219 0.69551 0.77707 0.77734 0.79295 0.80507 0.84503 0.85265 0.86635 0.87073 0.92308 0.92497 0.94970 0.99067 1.03782 1.07704 1.09611 1.12059 1.16802 1.23243 1.26551 1.47106 1.58930 1.69455 1.69943 22.25117 22.42580 22.45501 22.49487 22.58291 22.61764 22.67896 22.74075 41.46859 41.50986 41.51456</array>
                        <matrix cols="122"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="122">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="122">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="122">1.13253 0.85908 0.96697 0.89695 1.16685 0.98096 1.23450 0.36553 0.15077 0.47321 1.13258 0.85906 0.98623 0.85135 1.29249 1.08986 0.97622 0.39438 0.22857 0.34411 1.13258 0.85906 0.98623 0.85135 1.29248 1.08987 0.97622 0.39437 0.22857 0.34411 1.17440 0.81380 0.75554 0.47406 0.89360 0.93314 0.75436 -0.02339 -0.11293 0.22372 1.17440 0.81380 0.75554 0.47407 0.89360 0.93314 0.75436 -0.02338 -0.11293 0.22372 1.17419 0.81422 0.72409 0.67914 0.85474 0.91253 0.93940 0.07244 0.14970 0.20040 1.17419 0.81422 0.72409 0.67914 0.85474 0.91253 0.93940 0.07244 0.14970 0.20040 1.17445 0.81421 0.75236 0.50568 0.90074 0.91921 0.76062 0.09494 0.01420 0.24999 1.17445 0.81421 0.75236 0.50568 0.90074 0.91921 0.76062 0.09493 0.01420 0.24999 1.17464 0.81386 0.80459 0.26569 0.88086 0.82973 0.73130 0.14999 0.05994 0.15998 1.17464 0.81386 0.80459 0.26568 0.88087 0.82974 0.73131 0.14999 0.05994 0.15998 0.50332 0.24373 0.50332 0.24373 0.50332 0.24373 0.50332 0.24373 0.51377 0.25948 0.51377 0.25948</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.227351 -0.154852 -0.154844 0.113709 0.113690 -0.520870 -0.520867 -0.186387 -0.186381 0.129415 0.129419 0.252954 0.252954 0.252953 0.252954 0.226753 0.226752</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.35409475e+00 5.95588613e-05 -2.46108898e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.9835 0.0002 -0.0006</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9835</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.9580 -68.1501 -61.4522</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0002 -0.0002 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7712 -1.9633 4.7346 0.0002 -0.0002 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-30.5423 0.0014 0.0046 -33.0906 -0.0008 0.0078 11.0223 -0.0003 -0.0004 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1181.6775 -867.3700 -72.7137 0.0042 -0.0089 0.0048 0.0099 0.0200 0.0065 -354.0345 -220.3450 -131.6929 0.0027 -0.0017 0.0020</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-533.4463186</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.191E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.575E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.0603562,-1.4596871,3.5200432,0.0001236,-0.0001181,0.0001277</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H6O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.3540947 0.0000596 -0.0002461</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.15835911"
                        y3="-0.0000341"
                        z3="-0.00026516">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.001379030 -0.000002477 0.000015225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000984909 0.001782390 -0.000000527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000977357 -0.001764945 -0.000000433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.001602381 0.000519481 0.000001113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.001593737 -0.000516859 0.000002367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001315 -0.000274580 -0.000000068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005654 0.000271328 -0.000001347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000124273 -0.000603103 0.000002804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000129762 0.000601534 -0.000000607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.001226452 -0.002074620 -0.000010602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.001234116 0.002059233 -0.000010678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000057858 0.000467247 0.000014505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000056893 0.000465588 -0.000013134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000057018 -0.000465013 -0.000012738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000058407 -0.000466134 0.000015282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000163999 0.000205543 -0.000001098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000163561 -0.000204611 -0.000000062</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.75146613"
                        y3="-2.31958"
                        z3="0.00015598"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.7515415"
                        y3="2.31951401"
                        z3="0.00005255"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.12019569"
                        y3="-0.68321077"
                        z3="-0.00011587"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.12016276"
                        y3="0.68321943"
                        z3="-0.00014762"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.34674264"
                        y3="-1.54425404"
                        z3="-0.00016176"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.34668327"
                        y3="1.54431577"
                        z3="-0.00021565"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.60013433"
                        y3="-0.67941516"
                        z3="0.00018223"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.60010071"
                        y3="0.67952614"
                        z3="0.00017267"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.29629002"
                        y3="-1.16856314"
                        z3="-0.00002399"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2963362"
                        y3="1.16852318"
                        z3="-0.00007625"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.33741331"
                        y3="-2.22580855"
                        z3="0.87661602"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.33764238"
                        y3="-2.22534352"
                        z3="-0.87731106"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.33756391"
                        y3="2.22536304"
                        z3="-0.87739729"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.33731047"
                        y3="2.22590236"
                        z3="0.8765335"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.55749857"
                        y3="-1.21580513"
                        z3="0.00047072"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.55744491"
                        y3="1.21595049"
                        z3="0.00043102"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,10,11,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:17OO1O1C3C3CCC3C3C3C3HHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138348</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H6O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.15836"
                        y3="-0.00003"
                        z3="-0.00027"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.75147"
                        y3="-2.31958"
                        z3="0.00016"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.75154"
                        y3="2.31951"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1202"
                        y3="-0.68321"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.12016"
                        y3="0.68322"
                        z3="-0.00015"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.34674"
                        y3="-1.54425"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.34668"
                        y3="1.54432"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.60013"
                        y3="-0.67942"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.6001"
                        y3="0.67953"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.29629"
                        y3="-1.16856"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.29634"
                        y3="1.16852"
                        z3="-0.00008"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.33741"
                        y3="-2.22581"
                        z3="0.87662"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.33764"
                        y3="-2.22534"
                        z3="-0.87731"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.33756"
                        y3="2.22536"
                        z3="-0.8774"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.33731"
                        y3="2.2259"
                        z3="0.87653"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.5575"
                        y3="-1.21581"
                        z3="0.00047"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.55745"
                        y3="1.21595"
                        z3="0.00043"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <formula concise="C 8 H 6 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,10,11,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:17OO1O1C3C3CCC3C3C3C3HHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5549.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000138348-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000138348</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.002075 0.000758 0.010186 0.003224</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.052152e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">569.2821852781</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">39</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.158359"
                                 y3="-0.000034"
                                 z3="-0.000265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.751466"
                                 y3="-2.31958"
                                 z3="0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.751541"
                                 y3="2.319514"
                                 z3="0.000053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.120196"
                                 y3="-0.683211"
                                 z3="-0.000116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.120163"
                                 y3="0.683219"
                                 z3="-0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.346743"
                                 y3="-1.544254"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.346683"
                                 y3="1.544316"
                                 z3="-0.000216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.600134"
                                 y3="-0.679415"
                                 z3="0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.600101"
                                 y3="0.679526"
                                 z3="0.000173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.29629"
                                 y3="-1.168563"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.296336"
                                 y3="1.168523"
                                 z3="-0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.337413"
                                 y3="-2.225809"
                                 z3="0.876616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.337642"
                                 y3="-2.225344"
                                 z3="-0.877311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.337564"
                                 y3="2.225363"
                                 z3="-0.877397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.33731"
                                 y3="2.225902"
                                 z3="0.876534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.557499"
                                 y3="-1.215805"
                                 z3="0.000471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.557445"
                                 y3="1.21595"
                                 z3="0.000431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 6 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,10,11,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:17OO1O1C3C3CCC3C3C3C3HHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.354964 0.000000 2.354953 4.639094 0.000000 2.378769 2.486126 3.538327 0.000000 2.378760 3.538333 2.486109 1.366430 0.000000 3.830190 3.193749 4.952582 1.498604 2.542860 0.000000 3.830188 4.952597 3.193732 2.542862 1.498612 3.088570 0.000000 4.806747 4.650437 5.284946 2.479941 2.829669 1.522805 2.552669 0.000000 4.806739 5.284957 4.650414 2.829661 2.479941 2.552666 1.522800 1.358941 0.000000 1.452110 1.237750 3.517660 1.497331 2.331402 2.669601 3.787482 3.927007 4.312458 0.000000 1.452105 3.517671 1.237737 2.331412 1.497327 3.787483 2.669601 4.312465 3.927001 2.337086 0.000000 4.235967 3.212188 5.565066 2.151717 3.273050 1.110560 3.870757 2.180352 3.286869 2.970296 4.384828 0.000000 4.235946 3.212696 5.564940 2.151702 3.272829 1.110566 3.870364 2.180316 3.286647 2.970525 4.384714 1.753927 0.000000 4.235945 5.564954 3.212686 3.272829 2.151706 3.870354 1.110565 3.286634 2.180308 4.384713 2.970527 4.784297 4.450707 0.000000 4.235950 5.565068 3.212162 3.273044 2.151718 3.870757 1.110557 3.286881 2.180351 4.384814 2.970284 4.451711 4.784304 1.753931 0.000000 5.843726 5.422493 6.378431 3.478320 3.927031 2.235022 3.536379 1.097389 2.123415 4.854019 5.407840 2.591625 2.591802 4.188126 4.188326 0.000000 5.843717 6.378441 5.422470 3.927021 3.478320 3.536372 2.235015 2.123406 1.097387 5.407832 4.854013 4.188311 4.188133 2.591789 2.591632 2.431755 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H6O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.163773"
                                 y3="0.00001"
                                 z3="0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.756932"
                                 y3="-2.319545"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.756904"
                                 y3="2.319549"
                                 z3="-0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.114767"
                                 y3="-0.683217"
                                 z3="0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.114764"
                                 y3="0.683213"
                                 z3="0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.341294"
                                 y3="-1.544288"
                                 z3="0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.341303"
                                 y3="1.544282"
                                 z3="0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.594705"
                                 y3="-0.679477"
                                 z3="-0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.594702"
                                 y3="0.679464"
                                 z3="-0.000217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.30173"
                                 y3="-1.168538"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.301724"
                                 y3="1.168548"
                                 z3="0.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.331949"
                                 y3="-2.225843"
                                 z3="-0.87666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.332178"
                                 y3="-2.225378"
                                 z3="0.877267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.332199"
                                 y3="2.225329"
                                 z3="0.877353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.331945"
                                 y3="2.225868"
                                 z3="-0.876578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.552058"
                                 y3="-1.215888"
                                 z3="-0.000515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.552058"
                                 y3="1.215867"
                                 z3="-0.000475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 6 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,10,11,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:17OO1O1C3C3CCC3C3C3C3HHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6278716 1.1130492 0.6664612</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3081 NPrTT= 16180 LenC2= 2937 LenP2D= 10835.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 122 RedAO= T EigKep= 6.86D-04 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-533.190950137122</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.245102244960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054152107838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.346494640143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101392395183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.661585268612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.684909371530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.384288606904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.722703338292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.430493888185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046205281281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.444731128787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014237240602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446214235853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001483107066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446231219003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016983150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446318353046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087134043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446318115671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000237375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446318533241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000417570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446318634548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446318640622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446318645200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446318645375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446318645386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.446318645380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-533.446318645</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.309894474089e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.384813528849e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.510955775166e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=29193348.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64900 IEndB=       64900 NGot=   939524096 MDV=   911307941</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   911307941 LenY=   911292616</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   7503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523800 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=29185851.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 5.99D-15 1.85D-09 XBig12= 4.78D+02 1.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 5.99D-15 1.85D-09 XBig12= 2.57D+02 3.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 5.99D-15 1.85D-09 XBig12= 7.26D-01 1.58D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 5.99D-15 1.85D-09 XBig12= 6.15D-04 4.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 5.99D-15 1.85D-09 XBig12= 1.96D-07 9.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 5.99D-15 1.85D-09 XBig12= 6.86D-12 4.73D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.99D-15 1.85D-09 XBig12= 1.94D-15 6.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 255 with 54 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 86.70 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">89.275 0.000 126.333 -0.001 0.002 44.477</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">135.438 0.001 357.627 -0.001 0.006 69.885</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT471.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T15:51:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-18.83330 -18.80359 -18.80359 -10.06213 -10.06210 -9.97179 -9.97133 -9.94485 -9.94484 -9.93364 -9.93313 -1.04829 -1.00644 -0.96617 -0.81890 -0.73721 -0.72473 -0.63183 -0.62899 -0.56651 -0.54384 -0.48906 -0.45918 -0.45318 -0.42857 -0.41601 -0.41444 -0.41433 -0.40930 -0.39859 -0.37876 -0.35760 -0.34895 -0.33147 -0.29551 -0.28200 -0.27440 -0.25302 -0.24162</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.15254 -0.04426 -0.03991 0.00094 0.05040 0.07498 0.08704 0.09083 0.10176 0.10616 0.13793 0.13960 0.16120 0.16793 0.17779 0.18359 0.18963 0.22049 0.22101 0.23711 0.25769 0.25997 0.26119 0.27268 0.29637 0.30514 0.30612 0.32944 0.33562 0.34738 0.37958 0.39591 0.39943 0.41562 0.41803 0.42143 0.45375 0.47545 0.47975 0.50016 0.50892 0.53726 0.53867 0.55960 0.62756 0.64361 0.66014 0.69219 0.69551 0.77707 0.77734 0.79295 0.80507 0.84503 0.85265 0.86635 0.87073 0.92308 0.92497 0.94970 0.99067 1.03782 1.07704 1.09611 1.12059 1.16802 1.23243 1.26551 1.47106 1.58930 1.69455 1.69943 22.25117 22.42580 22.45501 22.49487 22.58291 22.61764 22.67896 22.74075 41.46859 41.50986 41.51456</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">-0.227351 -0.154852 -0.154844 0.113709 0.113689 -0.520870 -0.520867 -0.186386 -0.186382 0.129415 0.129419 0.252954 0.252954 0.252953 0.252954 0.226753 0.226753</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.227351 -0.154852 -0.154844 0.113709 0.113689 -0.014962 -0.014960 0.040367 0.040371 0.129415 0.129419</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.35409408e+00 5.97825761e-06 2.46422220e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.92749513e+01 2.77797214e-04 1.26332893e+02 -1.20967077e-03 1.55868182e-03 4.44774279e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0002 0.0004 0.0007 11.6405 14.0298 14.7642 84.3179 111.8292 161.9689</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="45">84.2861 111.8055 161.9596 223.5784 252.4241 320.3970 389.8859 413.6111 471.7075 486.4244 606.1694 631.7451 653.6564 670.4323 696.6109 720.0865 757.6931 778.8169 893.1292 943.9612 945.5903 967.7225 988.8663 1006.0737 1062.0512 1172.0600 1181.7783 1184.7671 1203.6791 1226.3569 1349.2805 1371.6868 1395.6352 1443.8525 1448.9090 1656.3740 1669.9651 1696.8959 1731.7984 2959.5722 2960.6753 2988.7976 2989.0540 3116.9950 3146.3751</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">2.6587 3.9196 11.3878 6.6316 3.1185 10.4885 2.1593 4.0457 8.9787 6.6925 14.1754 9.7178 2.0892 5.4369 1.8733 7.5297 8.6638 10.5560 3.5145 1.6577 1.8653 2.4788 1.4149 4.6778 4.5304 1.0902 1.1151 1.2934 2.7466 2.0323 1.9279 1.5874 3.0604 1.1232 1.0725 7.9080 13.1414 7.1561 12.8525 1.0608 1.0611 1.0966 1.0968 1.0849 1.0992</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0111 0.0289 0.1760 0.1953 0.1171 0.6344 0.1934 0.4078 1.1771 0.9330 3.0688 2.2851 0.5259 1.4398 0.5356 2.3004 2.9305 3.7724 1.6518 0.8703 0.9827 1.3677 0.8152 2.7897 3.0108 0.8824 0.9175 1.0697 2.3446 1.8008 2.0680 1.7597 3.5122 1.3796 1.3266 12.7830 21.5928 12.1406 22.7107 5.4747 5.4803 5.7715 5.7738 6.2105 6.4114</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">5.6578 0.0000 1.0555 2.5296 1.0094 8.3731 0.0000 0.0000 0.3285 8.0687 0.4142 1.3745 81.6723 1.6702 8.3508 0.0000 110.4363 43.7308 7.6685 0.0000 8.2277 4.6544 0.0000 63.9914 0.1044 0.6574 0.0000 35.0818 70.0175 4.2510 0.8352 1.2597 1.3054 1.3734 48.1122 40.2732 494.0237 5.2566 52.2170 0.6362 16.7184 15.2675 0.0217 3.3450 38.6057</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.18 -0.30 -0.11 -0.18 -0.30 -0.11 0.18 -0.30 0.11 -0.18 -0.30 0.00 0.00 0.39 0.00 0.00 0.39 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 0.04 0.03 -0.17 0.37 -0.03 0.17 0.37 0.03 0.17 -0.37 -0.03 -0.17 -0.37 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 0.56 0.00 0.00 -0.41 0.00 0.00 -0.41 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.10 0.00 0.00 0.10 -0.04 0.16 -0.20 0.04 -0.16 -0.20 0.04 0.16 -0.20 -0.04 -0.16 -0.20 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.03 0.00 -0.32 0.01 0.00 0.32 0.01 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.16 0.01 0.00 -0.16 0.01 0.00 0.06 0.20 0.00 -0.06 0.20 0.00 -0.08 -0.09 0.00 0.08 -0.09 0.00 0.30 0.01 0.00 0.30 0.01 0.00 -0.30 0.01 0.00 -0.30 0.01 0.00 0.12 0.30 0.00 -0.12 0.30 0.00 0.00 0.00 0.19 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.06 0.11 -0.29 0.33 -0.11 0.29 0.33 -0.11 -0.29 0.33 0.11 0.29 0.33 0.00 0.00 -0.03 0.00 0.00 -0.03 -0.10 0.00 0.00 0.45 -0.17 0.00 0.45 0.17 0.00 -0.07 0.02 0.00 -0.07 -0.02 0.00 -0.19 -0.05 0.00 -0.19 0.05 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 0.04 -0.01 0.00 0.04 0.01 0.00 -0.22 -0.05 0.00 -0.22 -0.05 0.00 -0.22 0.05 0.00 -0.22 0.05 0.00 -0.23 0.05 0.00 -0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.23 0.00 0.00 -0.23 0.00 0.00 -0.01 0.00 0.00 0.01 0.13 0.27 -0.25 -0.13 -0.27 -0.25 0.13 -0.27 0.25 -0.13 0.27 0.25 0.00 0.00 0.38 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.30 0.00 0.00 -0.30 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.19 0.00 0.00 -0.19 -0.19 0.29 -0.24 0.19 -0.29 -0.24 -0.19 -0.29 0.24 0.19 0.29 0.24 0.00 0.00 -0.09 0.00 0.00 0.09 0.35 0.00 0.00 -0.08 0.21 0.00 -0.08 -0.21 0.00 0.14 -0.01 0.00 0.14 0.01 0.00 -0.11 -0.21 0.00 -0.11 0.21 0.00 -0.30 -0.01 0.00 -0.30 0.01 0.00 0.18 0.10 0.00 0.18 -0.10 0.00 -0.13 -0.19 -0.01 -0.13 -0.19 0.01 -0.13 0.19 0.01 -0.13 0.19 -0.01 -0.21 0.16 0.00 -0.21 -0.16 0.00 0.00 0.17 0.00 0.11 0.15 0.00 -0.11 0.15 0.00 0.14 -0.10 0.00 -0.14 -0.10 0.00 0.23 -0.19 0.00 -0.23 -0.19 0.00 0.17 -0.09 0.00 -0.17 -0.09 0.00 0.17 0.08 0.00 -0.17 0.08 0.00 0.23 -0.17 -0.01 0.23 -0.17 0.01 -0.23 -0.17 -0.01 -0.23 -0.17 0.01 0.28 0.11 0.00 -0.28 0.11 0.00 -0.41 0.00 0.00 0.17 0.43 0.00 0.17 -0.43 0.00 0.01 0.05 0.00 0.01 -0.05 0.00 0.01 0.03 0.00 0.01 -0.03 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.08 0.42 0.00 -0.08 -0.42 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000057940 0.000467449 0.000014315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000056975 0.000465657 -0.000013126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000057002 -0.000464782 -0.000013018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000058391 -0.000466201 0.000015107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000164391 0.000205723 -0.000001121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000163391 -0.000204498 -0.000000026</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.751466"
                        y3="-2.31958"
                        z3="0.000156"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.751541"
                        y3="2.319514"
                        z3="0.000053"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.120196"
                        y3="-0.683211"
                        z3="-0.000116"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.120163"
                        y3="0.683219"
                        z3="-0.000148"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.346743"
                        y3="-1.544254"
                        z3="-0.000162"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.346683"
                        y3="1.544316"
                        z3="-0.000216"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.600134"
                        y3="-0.679415"
                        z3="0.000182"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.600101"
                        y3="0.679526"
                        z3="0.000173"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.29629"
                        y3="-1.168563"
                        z3="-0.000024"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.296336"
                        y3="1.168523"
                        z3="-0.000076"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.337413"
                        y3="-2.225809"
                        z3="0.876616"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.337642"
                        y3="-2.225344"
                        z3="-0.877311"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.337564"
                        y3="2.225363"
                        z3="-0.877397"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.33731"
                        y3="2.225902"
                        z3="0.876534"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.557499"
                        y3="-1.215805"
                        z3="0.000471"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.557445"
                        y3="1.21595"
                        z3="0.000431"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,10,11,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:17OO1O1C3C3CCC3C3C3C3HHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
